REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1oey_1_D DATA FIRST_RESID 351 DATA SEQUENCE AYTLKVHYKY TVVXKTQPGL PYSQVRDXVS KKLELRLEHT KLSYRPRDSN DATA SEQUENCE ELVPLSEDSX KDAWGQVKNY CLTLWCEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 351 A HA 0.000 nan 4.320 nan 0.000 0.000 351 A C 0.000 177.431 177.584 -0.255 0.000 0.000 351 A CA 0.000 51.909 52.037 -0.213 0.000 0.000 351 A CB 0.000 18.918 19.000 -0.137 0.000 0.000 352 Y N 1.193 121.469 120.300 -0.039 0.000 2.361 352 Y HA 0.724 5.274 4.550 0.000 0.000 0.332 352 Y C 1.179 177.125 175.900 0.077 0.000 1.101 352 Y CA 0.556 58.691 58.100 0.057 0.000 1.137 352 Y CB 2.326 40.821 38.460 0.059 0.000 1.207 352 Y HN 0.826 nan 8.280 nan 0.000 0.463 353 T N 0.260 114.969 114.554 0.258 0.000 2.896 353 T HA 0.633 4.983 4.350 0.000 0.000 0.297 353 T C -1.519 173.282 174.700 0.168 0.000 1.108 353 T CA -0.941 61.261 62.100 0.169 0.000 1.004 353 T CB 1.566 70.486 68.868 0.087 0.000 1.159 353 T HN 0.257 nan 8.240 nan 0.000 0.499 354 L N 1.703 122.984 121.223 0.096 0.000 2.282 354 L HA 0.614 4.954 4.340 0.000 0.000 0.288 354 L C 0.057 176.892 176.870 -0.059 0.000 1.033 354 L CA -0.501 54.348 54.840 0.014 0.000 0.807 354 L CB 1.321 43.378 42.059 -0.003 0.000 1.209 354 L HN 0.844 nan 8.230 nan 0.000 0.423 355 K N 2.989 123.308 120.400 -0.135 0.000 2.265 355 K HA 0.668 4.988 4.320 0.000 0.000 0.267 355 K C -1.523 174.839 176.600 -0.396 0.000 0.994 355 K CA -0.441 55.696 56.287 -0.251 0.000 0.860 355 K CB 1.118 33.450 32.500 -0.280 0.000 1.099 355 K HN 0.376 nan 8.250 nan 0.000 0.448 356 V N 5.152 124.841 119.914 -0.375 0.000 2.409 356 V HA 0.228 4.348 4.120 0.000 0.000 0.291 356 V C -0.663 175.194 176.094 -0.395 0.000 1.020 356 V CA -0.922 61.163 62.300 -0.358 0.000 0.848 356 V CB 1.322 33.035 31.823 -0.184 0.000 0.990 356 V HN 0.787 nan 8.190 nan 0.000 0.430 357 H N 5.148 124.040 119.070 -0.298 0.000 2.787 357 H HA 0.285 4.841 4.556 0.000 0.000 0.275 357 H C -0.342 174.977 175.328 -0.015 0.000 1.183 357 H CA 0.013 55.943 56.048 -0.197 0.000 1.290 357 H CB 0.756 30.303 29.762 -0.358 0.000 1.438 357 H HN 0.705 nan 8.280 nan 0.000 0.487 358 Y N 2.839 123.078 120.300 -0.103 0.000 2.896 358 Y HA 0.101 4.651 4.550 0.000 0.000 0.444 358 Y C 1.673 177.507 175.900 -0.112 0.000 1.328 358 Y CA -0.637 57.365 58.100 -0.164 0.000 1.741 358 Y CB 0.376 38.591 38.460 -0.408 0.000 1.633 358 Y HN 0.249 nan 8.280 nan 0.000 0.748 359 K N -0.339 119.511 120.400 -0.917 0.000 2.097 359 K HA -0.118 4.203 4.320 0.000 0.000 0.206 359 K C -0.600 175.923 176.600 -0.129 0.000 1.049 359 K CA 1.756 57.740 56.287 -0.505 0.000 0.933 359 K CB -0.396 31.752 32.500 -0.585 0.000 0.717 359 K HN 0.509 nan 8.250 nan 0.000 0.442 360 Y N -1.725 118.544 120.300 -0.051 0.000 2.630 360 Y HA 0.498 5.048 4.550 0.000 0.000 0.337 360 Y C -0.321 175.651 175.900 0.120 0.000 1.051 360 Y CA -1.405 56.725 58.100 0.051 0.000 1.121 360 Y CB 0.903 39.394 38.460 0.052 0.000 1.299 360 Y HN -0.370 nan 8.280 nan 0.000 0.498 361 T N 2.637 117.354 114.554 0.271 0.000 2.829 361 T HA 0.594 4.944 4.350 0.000 0.000 0.282 361 T C -0.586 174.203 174.700 0.148 0.000 0.990 361 T CA -0.623 61.559 62.100 0.138 0.000 1.028 361 T CB 1.113 70.073 68.868 0.153 0.000 0.951 361 T HN 0.842 nan 8.240 nan 0.000 0.460 362 V N 0.845 120.778 119.914 0.033 0.000 3.040 362 V HA 0.967 5.087 4.120 0.000 0.000 0.312 362 V C -0.667 175.406 176.094 -0.035 0.000 1.115 362 V CA -0.768 61.565 62.300 0.055 0.000 0.998 362 V CB 1.711 33.599 31.823 0.108 0.000 1.042 362 V HN 0.634 nan 8.190 nan 0.000 0.433 366 T N 0.833 115.459 114.554 0.120 0.000 2.821 366 T HA 0.348 4.698 4.350 0.000 0.000 0.306 366 T C -1.901 172.850 174.700 0.085 0.000 1.313 366 T CA -0.640 61.542 62.100 0.136 0.000 1.012 366 T CB 1.580 70.597 68.868 0.248 0.000 1.298 366 T HN 0.479 nan 8.240 nan 0.000 0.502 367 Q N 2.191 121.982 119.800 -0.016 0.000 2.293 367 Q HA 0.488 4.828 4.340 0.000 0.000 0.261 367 Q C -2.583 173.097 176.000 -0.534 0.000 0.960 367 Q CA -2.117 53.563 55.803 -0.205 0.000 0.882 367 Q CB 1.658 30.294 28.738 -0.169 0.000 1.275 367 Q HN 0.324 nan 8.270 nan 0.000 0.445 368 P HA 0.138 nan 4.420 nan 0.000 0.276 368 P C 0.480 176.962 177.300 -1.363 0.000 1.230 368 P CA 0.341 62.433 63.100 -1.680 0.000 0.776 368 P CB 0.861 31.805 31.700 -1.260 0.000 0.888 369 G N 1.479 109.132 108.800 -1.911 0.000 2.184 369 G HA2 -0.185 3.775 3.960 0.000 0.000 0.206 369 G HA3 -0.185 3.775 3.960 0.000 0.000 0.206 369 G C -0.062 174.624 174.900 -0.356 0.000 0.995 369 G CA -0.560 44.012 45.100 -0.880 0.000 0.651 369 G HN 0.440 nan 8.290 nan 0.000 0.511 370 L N 2.771 123.872 121.223 -0.203 0.000 2.461 370 L HA 0.321 4.661 4.340 0.000 0.000 0.272 370 L C -1.000 176.055 176.870 0.308 0.000 1.197 370 L CA -1.460 53.451 54.840 0.119 0.000 0.836 370 L CB 0.411 42.586 42.059 0.194 0.000 1.105 370 L HN 0.069 nan 8.230 nan 0.000 0.477 371 P HA -0.063 nan 4.420 nan 0.000 0.274 371 P C 0.208 177.618 177.300 0.184 0.000 1.237 371 P CA -0.297 62.909 63.100 0.178 0.000 0.793 371 P CB 0.553 32.316 31.700 0.104 0.000 0.977 372 Y N 2.567 122.900 120.300 0.054 0.000 2.132 372 Y HA -0.338 4.212 4.550 0.000 0.000 0.280 372 Y C 2.515 178.422 175.900 0.012 0.000 1.193 372 Y CA 2.973 61.079 58.100 0.009 0.000 1.157 372 Y CB -1.207 37.249 38.460 -0.007 0.000 0.966 372 Y HN 0.443 nan 8.280 nan 0.000 0.511 373 S N -0.760 114.875 115.700 -0.108 0.000 2.370 373 S HA -0.295 4.175 4.470 0.000 0.000 0.226 373 S C 1.987 176.479 174.600 -0.179 0.000 1.033 373 S CA 1.473 59.546 58.200 -0.212 0.000 1.011 373 S CB -0.678 62.487 63.200 -0.058 0.000 0.852 373 S HN 0.606 nan 8.310 nan 0.000 0.457 374 Q N 1.088 120.840 119.800 -0.080 0.000 2.137 374 Q HA 0.125 4.466 4.340 0.000 0.000 0.198 374 Q C 2.053 178.023 176.000 -0.051 0.000 0.960 374 Q CA 1.411 57.185 55.803 -0.048 0.000 0.847 374 Q CB -0.659 28.080 28.738 0.003 0.000 0.915 374 Q HN 0.439 nan 8.270 nan 0.000 0.448 375 V N 0.726 120.619 119.914 -0.036 0.000 2.295 375 V HA -0.241 3.880 4.120 0.000 0.000 0.246 375 V C 2.479 178.493 176.094 -0.133 0.000 1.049 375 V CA 2.192 64.469 62.300 -0.038 0.000 1.024 375 V CB -0.604 31.208 31.823 -0.018 0.000 0.648 375 V HN 0.394 nan 8.190 nan 0.000 0.447 376 R N 0.067 120.393 120.500 -0.291 0.000 2.096 376 R HA -0.137 4.203 4.340 0.000 0.000 0.235 376 R C 1.214 177.390 176.300 -0.207 0.000 1.127 376 R CA 1.481 57.379 56.100 -0.338 0.000 0.968 376 R CB -0.240 29.639 30.300 -0.702 0.000 0.861 376 R HN 0.659 nan 8.270 nan 0.000 0.440 380 S N 0.523 116.163 115.700 -0.100 0.000 2.359 380 S HA -0.262 4.208 4.470 0.000 0.000 0.224 380 S C 1.821 176.377 174.600 -0.074 0.000 1.035 380 S CA 2.572 60.711 58.200 -0.101 0.000 1.018 380 S CB -0.134 63.011 63.200 -0.092 0.000 0.876 380 S HN 0.623 nan 8.310 nan 0.000 0.448 381 K N 0.379 120.747 120.400 -0.054 0.000 2.057 381 K HA -0.027 4.293 4.320 0.000 0.000 0.206 381 K C 2.319 178.910 176.600 -0.016 0.000 1.050 381 K CA 1.322 57.590 56.287 -0.031 0.000 0.935 381 K CB -0.181 32.304 32.500 -0.026 0.000 0.715 381 K HN 0.180 nan 8.250 nan 0.000 0.439 382 K N 1.356 121.745 120.400 -0.017 0.000 2.057 382 K HA -0.075 4.245 4.320 0.000 0.000 0.207 382 K C 1.435 178.061 176.600 0.043 0.000 1.049 382 K CA 1.361 57.655 56.287 0.011 0.000 0.931 382 K CB -0.041 32.463 32.500 0.006 0.000 0.714 382 K HN 0.070 nan 8.250 nan 0.000 0.440 383 L N 0.569 121.788 121.223 -0.007 0.000 2.592 383 L HA 0.168 4.508 4.340 0.000 0.000 0.227 383 L C -0.308 176.573 176.870 0.020 0.000 1.127 383 L CA 0.070 54.911 54.840 0.002 0.000 0.884 383 L CB -0.329 41.562 42.059 -0.280 0.000 1.065 383 L HN 0.236 nan 8.230 nan 0.000 0.457 384 E N 0.644 120.851 120.200 0.010 0.000 2.360 384 E HA -0.208 4.142 4.350 0.000 0.000 0.238 384 E C -0.406 176.197 176.600 0.006 0.000 1.186 384 E CA 0.195 56.608 56.400 0.020 0.000 0.719 384 E CB -1.530 28.204 29.700 0.056 0.000 1.236 384 E HN 0.441 nan 8.360 nan 0.000 0.386 385 L N 0.356 121.553 121.223 -0.044 0.000 2.334 385 L HA 0.482 4.822 4.340 0.000 0.000 0.272 385 L C 0.911 177.765 176.870 -0.027 0.000 1.020 385 L CA -1.256 53.559 54.840 -0.042 0.000 0.812 385 L CB 1.019 43.000 42.059 -0.130 0.000 1.264 385 L HN -0.031 nan 8.230 nan 0.000 0.439 386 R N 1.246 121.748 120.500 0.003 0.000 2.623 386 R HA 0.015 4.356 4.340 0.000 0.000 0.271 386 R C 0.871 177.127 176.300 -0.073 0.000 1.043 386 R CA -0.269 55.805 56.100 -0.044 0.000 1.083 386 R CB 0.192 30.441 30.300 -0.085 0.000 0.974 386 R HN 0.492 nan 8.270 nan 0.000 0.436 387 L N 3.067 124.235 121.223 -0.091 0.000 2.013 387 L HA -0.215 4.126 4.340 0.000 0.000 0.212 387 L C 2.081 178.898 176.870 -0.089 0.000 1.073 387 L CA 2.059 56.845 54.840 -0.090 0.000 0.753 387 L CB -0.404 41.602 42.059 -0.088 0.000 0.890 387 L HN 0.770 nan 8.230 nan 0.000 0.432 388 E N -1.414 118.696 120.200 -0.151 0.000 2.482 388 E HA -0.202 4.148 4.350 0.000 0.000 0.196 388 E C 0.401 176.957 176.600 -0.073 0.000 1.047 388 E CA 1.003 57.318 56.400 -0.142 0.000 0.869 388 E CB -0.440 29.138 29.700 -0.202 0.000 0.836 388 E HN 0.766 nan 8.360 nan 0.000 0.520 389 H N 0.853 119.924 119.070 0.002 0.000 2.472 389 H HA 0.171 4.727 4.556 0.000 0.000 0.287 389 H C -0.471 174.849 175.328 -0.013 0.000 1.112 389 H CA 0.057 56.110 56.048 0.007 0.000 1.021 389 H CB 0.698 30.467 29.762 0.012 0.000 1.635 389 H HN 0.104 nan 8.280 nan 0.000 0.559 390 T N -0.533 114.066 114.554 0.075 0.000 2.991 390 T HA 0.267 4.618 4.350 0.000 0.000 0.347 390 T C -0.458 174.280 174.700 0.063 0.000 1.122 390 T CA -1.177 60.932 62.100 0.014 0.000 1.062 390 T CB 1.010 69.841 68.868 -0.061 0.000 1.043 390 T HN 0.069 nan 8.240 nan 0.000 0.491 391 K N 4.894 125.348 120.400 0.090 0.000 2.316 391 K HA 0.478 4.799 4.320 0.000 0.000 0.267 391 K C -0.434 176.245 176.600 0.132 0.000 1.025 391 K CA -0.556 55.804 56.287 0.121 0.000 0.896 391 K CB 2.029 34.594 32.500 0.108 0.000 1.124 391 K HN 0.605 nan 8.250 nan 0.000 0.451 392 L N 1.358 122.679 121.223 0.163 0.000 2.352 392 L HA 0.473 4.813 4.340 0.000 0.000 0.269 392 L C 0.275 177.259 176.870 0.190 0.000 1.034 392 L CA -0.560 54.384 54.840 0.174 0.000 0.806 392 L CB 1.682 43.842 42.059 0.168 0.000 1.244 392 L HN 0.698 nan 8.230 nan 0.000 0.447 393 S N -0.352 115.497 115.700 0.248 0.000 2.638 393 S HA 0.733 5.203 4.470 0.000 0.000 0.274 393 S C -1.285 173.581 174.600 0.444 0.000 1.157 393 S CA -0.852 57.513 58.200 0.275 0.000 0.826 393 S CB 1.872 65.156 63.200 0.140 0.000 1.139 393 S HN 0.623 nan 8.310 nan 0.000 0.474 394 Y N -0.877 119.526 120.300 0.171 0.000 2.677 394 Y HA 0.757 5.307 4.550 0.000 0.000 0.334 394 Y C -0.768 175.209 175.900 0.130 0.000 1.154 394 Y CA -1.457 56.793 58.100 0.250 0.000 1.070 394 Y CB 1.225 39.752 38.460 0.112 0.000 1.294 394 Y HN 0.767 nan 8.280 nan 0.000 0.475 395 R N 2.666 123.218 120.500 0.086 0.000 2.229 395 R HA 0.487 4.827 4.340 0.000 0.000 0.332 395 R C -2.783 173.451 176.300 -0.110 0.000 0.989 395 R CA -1.960 54.063 56.100 -0.128 0.000 0.842 395 R CB 0.962 31.276 30.300 0.023 0.000 1.119 395 R HN 0.486 nan 8.270 nan 0.000 0.456 396 P HA 0.006 nan 4.420 nan 0.000 0.271 396 P C -0.845 176.466 177.300 0.019 0.000 1.233 396 P CA -0.392 62.659 63.100 -0.082 0.000 0.789 396 P CB 0.477 32.090 31.700 -0.146 0.000 0.951 397 R N 1.739 122.279 120.500 0.066 0.000 3.716 397 R HA -0.111 4.229 4.340 0.000 0.000 0.303 397 R C 0.042 176.355 176.300 0.023 0.000 0.831 397 R CA 1.048 57.181 56.100 0.056 0.000 0.969 397 R CB -2.324 28.010 30.300 0.057 0.000 0.957 397 R HN 0.438 nan 8.270 nan 0.000 0.374 398 D N -0.217 120.195 120.400 0.020 0.000 3.006 398 D HA -0.228 4.412 4.640 0.000 0.000 0.208 398 D C -0.522 175.761 176.300 -0.027 0.000 1.116 398 D CA 1.879 55.880 54.000 0.002 0.000 0.998 398 D CB -0.874 39.929 40.800 0.006 0.000 1.124 398 D HN 0.437 nan 8.370 nan 0.000 0.413 399 S N -0.066 115.608 115.700 -0.044 0.000 2.519 399 S HA 0.066 4.537 4.470 0.000 0.000 0.320 399 S C 1.222 175.760 174.600 -0.103 0.000 1.179 399 S CA -0.029 58.128 58.200 -0.071 0.000 1.173 399 S CB 0.172 63.323 63.200 -0.081 0.000 1.224 399 S HN 0.336 nan 8.310 nan 0.000 0.542 400 N N 3.899 122.544 118.700 -0.091 0.000 2.493 400 N HA -0.151 4.589 4.740 0.000 0.000 0.191 400 N C -0.187 175.225 175.510 -0.163 0.000 1.041 400 N CA 1.165 54.149 53.050 -0.111 0.000 0.904 400 N CB 0.121 38.558 38.487 -0.083 0.000 0.948 400 N HN 0.539 nan 8.380 nan 0.000 0.446 401 E N -0.283 119.819 120.200 -0.164 0.000 2.216 401 E HA 0.294 4.644 4.350 0.000 0.000 0.279 401 E C -0.398 176.052 176.600 -0.251 0.000 0.997 401 E CA -0.460 55.824 56.400 -0.193 0.000 0.817 401 E CB 1.256 30.868 29.700 -0.146 0.000 1.096 401 E HN 0.173 nan 8.360 nan 0.000 0.393 402 L N 2.272 123.316 121.223 -0.299 0.000 2.426 402 L HA 0.288 4.628 4.340 0.000 0.000 0.271 402 L C -0.281 176.435 176.870 -0.256 0.000 1.169 402 L CA -0.518 54.124 54.840 -0.330 0.000 0.836 402 L CB 0.472 42.311 42.059 -0.367 0.000 1.112 402 L HN 0.226 nan 8.230 nan 0.000 0.465 403 V N 3.851 123.572 119.914 -0.322 0.000 2.555 403 V HA 0.371 4.492 4.120 0.000 0.000 0.302 403 V C -2.065 173.978 176.094 -0.084 0.000 1.038 403 V CA -1.804 60.353 62.300 -0.238 0.000 0.887 403 V CB 2.242 33.856 31.823 -0.349 0.000 0.991 403 V HN 0.623 nan 8.190 nan 0.000 0.434 404 P HA 0.055 nan 4.420 nan 0.000 0.265 404 P C -0.529 176.839 177.300 0.113 0.000 1.193 404 P CA 0.069 63.197 63.100 0.048 0.000 0.765 404 P CB 0.587 32.287 31.700 0.000 0.000 0.823 405 L N 3.005 124.295 121.223 0.111 0.000 2.331 405 L HA 0.304 4.645 4.340 0.000 0.000 0.278 405 L C 0.610 177.256 176.870 -0.374 0.000 1.106 405 L CA 0.511 55.355 54.840 0.006 0.000 0.824 405 L CB 0.681 42.798 42.059 0.096 0.000 1.142 405 L HN 0.644 nan 8.230 nan 0.000 0.443 406 S N 1.762 117.138 115.700 -0.541 0.000 2.688 406 S HA 0.310 4.780 4.470 0.000 0.000 0.275 406 S C 0.410 174.665 174.600 -0.576 0.000 1.175 406 S CA -0.875 56.771 58.200 -0.924 0.000 0.818 406 S CB 1.419 64.360 63.200 -0.433 0.000 1.157 406 S HN 0.653 nan 8.310 nan 0.000 0.482 407 E N 0.502 120.479 120.200 -0.371 0.000 2.118 407 E HA -0.176 4.174 4.350 0.000 0.000 0.195 407 E C 0.719 177.296 176.600 -0.038 0.000 0.992 407 E CA 1.717 58.097 56.400 -0.033 0.000 0.804 407 E CB -0.261 29.467 29.700 0.047 0.000 0.741 407 E HN 0.592 nan 8.360 nan 0.000 0.458 408 D N 0.542 120.899 120.400 -0.073 0.000 2.117 408 D HA -0.076 4.564 4.640 0.000 0.000 0.198 408 D C 1.279 177.560 176.300 -0.031 0.000 0.982 408 D CA 1.056 55.034 54.000 -0.037 0.000 0.828 408 D CB -0.120 40.658 40.800 -0.036 0.000 0.967 408 D HN 0.114 nan 8.370 nan 0.000 0.464 412 D N 1.738 122.133 120.400 -0.007 0.000 2.097 412 D HA -0.016 4.624 4.640 0.000 0.000 0.197 412 D C 1.736 177.978 176.300 -0.097 0.000 0.984 412 D CA 1.672 55.675 54.000 0.004 0.000 0.826 412 D CB 0.168 41.009 40.800 0.068 0.000 0.973 412 D HN 0.312 nan 8.370 nan 0.000 0.460 413 A N -0.430 122.110 122.820 -0.467 0.000 1.933 413 A HA -0.122 4.198 4.320 0.000 0.000 0.218 413 A C 2.110 179.503 177.584 -0.319 0.000 1.175 413 A CA 1.141 52.725 52.037 -0.755 0.000 0.628 413 A CB -1.364 16.868 19.000 -1.279 0.000 0.814 413 A HN 0.502 nan 8.150 nan 0.000 0.444 414 W N -0.111 121.106 121.300 -0.139 0.000 2.392 414 W HA -0.035 4.625 4.660 0.000 0.000 0.279 414 W C 2.398 178.909 176.519 -0.014 0.000 1.225 414 W CA 0.619 57.927 57.345 -0.062 0.000 1.233 414 W CB -0.243 29.177 29.460 -0.067 0.000 1.122 414 W HN 0.425 nan 8.180 nan 0.000 0.561 415 G N -0.394 108.528 108.800 0.202 0.000 2.485 415 G HA2 -0.246 3.715 3.960 0.000 0.000 0.221 415 G HA3 -0.246 3.715 3.960 0.000 0.000 0.221 415 G C 1.362 176.350 174.900 0.147 0.000 1.115 415 G CA 0.732 45.923 45.100 0.152 0.000 0.751 415 G HN 0.176 nan 8.290 nan 0.000 0.567 416 Q N 0.039 119.927 119.800 0.146 0.000 2.280 416 Q HA 0.202 4.542 4.340 0.000 0.000 0.201 416 Q C 0.658 176.749 176.000 0.152 0.000 0.890 416 Q CA -0.255 55.640 55.803 0.153 0.000 0.947 416 Q CB 0.422 29.281 28.738 0.202 0.000 1.081 416 Q HN 0.276 nan 8.270 nan 0.000 0.502 417 V N 3.002 123.030 119.914 0.190 0.000 2.539 417 V HA -0.138 3.982 4.120 0.000 0.000 0.300 417 V C 0.486 176.663 176.094 0.139 0.000 1.019 417 V CA 0.671 63.103 62.300 0.221 0.000 1.160 417 V CB -0.222 31.809 31.823 0.348 0.000 0.901 417 V HN 0.210 nan 8.190 nan 0.000 0.481 418 K N 5.946 126.404 120.400 0.096 0.000 2.323 418 K HA 0.347 4.667 4.320 0.000 0.000 0.259 418 K C 0.389 176.969 176.600 -0.033 0.000 0.947 418 K CA -0.411 55.891 56.287 0.026 0.000 0.819 418 K CB 0.749 33.273 32.500 0.041 0.000 1.109 418 K HN 0.585 nan 8.250 nan 0.000 0.429 419 N N 4.048 122.648 118.700 -0.168 0.000 2.705 419 N HA -0.251 4.489 4.740 0.000 0.000 0.255 419 N C -1.069 174.317 175.510 -0.207 0.000 1.008 419 N CA 1.030 53.898 53.050 -0.302 0.000 0.742 419 N CB -0.485 37.923 38.487 -0.132 0.000 0.906 419 N HN 0.822 nan 8.380 nan 0.000 0.541 420 Y N -4.237 116.031 120.300 -0.053 0.000 4.409 420 Y HA -0.275 4.275 4.550 0.000 0.000 0.228 420 Y C 0.472 176.381 175.900 0.014 0.000 1.108 420 Y CA 0.783 58.762 58.100 -0.201 0.000 1.955 420 Y CB -2.233 35.950 38.460 -0.462 0.000 1.615 420 Y HN 0.490 nan 8.280 nan 0.000 0.665 421 C N 0.828 120.250 119.300 0.202 0.000 2.551 421 C HA 0.759 5.219 4.460 0.000 0.000 0.332 421 C C -0.600 174.485 174.990 0.158 0.000 1.139 421 C CA -1.370 57.751 59.018 0.172 0.000 1.328 421 C CB 0.456 28.245 27.740 0.082 0.000 1.903 421 C HN 0.332 nan 8.230 nan 0.000 0.459 422 L N 5.894 127.209 121.223 0.153 0.000 2.282 422 L HA 0.638 4.979 4.340 0.000 0.000 0.288 422 L C 0.224 177.062 176.870 -0.053 0.000 1.033 422 L CA 0.689 55.560 54.840 0.053 0.000 0.807 422 L CB 1.626 43.664 42.059 -0.034 0.000 1.209 422 L HN 0.802 nan 8.230 nan 0.000 0.423 423 T N 6.687 121.198 114.554 -0.072 0.000 2.767 423 T HA 0.617 4.967 4.350 0.000 0.000 0.288 423 T C -0.202 174.340 174.700 -0.264 0.000 0.963 423 T CA -0.198 61.752 62.100 -0.249 0.000 1.019 423 T CB 0.436 69.145 68.868 -0.264 0.000 0.923 423 T HN 0.456 nan 8.240 nan 0.000 0.468 424 L N 1.999 123.006 121.223 -0.361 0.000 2.323 424 L HA 0.661 5.001 4.340 0.000 0.000 0.265 424 L C -0.569 176.127 176.870 -0.289 0.000 1.012 424 L CA -1.171 53.593 54.840 -0.126 0.000 0.820 424 L CB 2.022 44.055 42.059 -0.044 0.000 1.334 424 L HN 0.462 nan 8.230 nan 0.000 0.427 425 W N 0.583 121.940 121.300 0.095 0.000 2.627 425 W HA 0.542 5.202 4.660 0.000 0.000 0.339 425 W C -0.851 175.721 176.519 0.089 0.000 1.058 425 W CA -0.554 56.860 57.345 0.115 0.000 1.223 425 W CB 2.060 31.581 29.460 0.101 0.000 1.389 425 W HN 0.392 nan 8.180 nan 0.000 0.541 426 C N 2.897 122.369 119.300 0.287 0.000 2.482 426 C HA 0.369 4.829 4.460 0.000 0.000 0.317 426 C C 0.079 175.235 174.990 0.277 0.000 1.197 426 C CA -0.373 58.768 59.018 0.205 0.000 1.432 426 C CB 0.679 28.464 27.740 0.075 0.000 2.062 426 C HN 0.773 nan 8.230 nan 0.000 0.471 427 E N 4.613 124.939 120.200 0.211 0.000 2.354 427 E HA 0.235 4.585 4.350 0.000 0.000 0.269 427 E C 0.728 177.477 176.600 0.249 0.000 1.036 427 E CA -0.087 56.426 56.400 0.188 0.000 0.876 427 E CB 0.708 30.481 29.700 0.122 0.000 1.009 427 E HN 0.859 nan 8.360 nan 0.000 0.416 428 N N 0.000 118.801 118.700 0.169 0.000 1.763 428 N HA 0.000 4.740 4.740 0.000 0.000 0.220 428 N CA 0.000 53.131 53.050 0.134 0.000 0.885 428 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 428 N HN 0.000 nan 8.380 nan 0.000 0.667